1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C15H16N4O5 — CID 4976789

IUPAC1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2)C1=O
InChIInChI=1S/C15H16N4O5/c1-16-8-15(12(20)17(2)14(22)18(3)13(15)21)7-9-6-10(19(23)24)4-5-11(9)16/h4-6H,7-8H2,1-3H3
InChIKeyDVTBLUUUVRYJBL-UHFFFAOYSA-N
MW332.32 g/mol
LogP0.62
Rot. Bonds1

About 1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4976789) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID4976789
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2)C1=O
InChIInChI=1S/C15H16N4O5/c1-16-8-15(12(20)17(2)14(22)18(3)13(15)21)7-9-6-10(19(23)24)4-5-11(9)16/h4-6H,7-8H2,1-3H3
InChIKeyDVTBLUUUVRYJBL-UHFFFAOYSA-N
XLogP0.62
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1',3,3'-trimethyl-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 3430687
IspH inhibitor, 8
CID 4900227
N-(1,3-dimethyl-2,4,6-trioxo-1,1',2',3,3',3a',4,6-octahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinolin]-7'-yl)acetamide
CID 666750
1-(4-Bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4887037
1-isopropyl-1'-methyl-6'-nitro-2'-phenyl-2',4'-dihydro-1H,1'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(3H)-trione
CID 4889782
14-Nitro-9-(phenylcarbonyl)spiro[1,3,5-trihydropyrimidine-5,5'-5,6,11,4a-tetra hydropiperazino[1,2-a]quinoline]-2,4,6-trione
CID 5299513
8-amino-2',6'-dihydroxy-3-methyl-2,3,4,4a-tetrahydro-1H,4'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidin]-4'-one
CID 16745830
1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 4890509
1',3'-dimethyl-8-nitro-3-(phenylcarbonyl)-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 4902123
1-butyl-1',6'-dimethyl-2',4'-dihydro-1H,1'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(3H)-trione
CID 665119
1'-Methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4860171
1'-methyl-6'-nitro-2'-phenyl-2',4'-dihydro-1H,1'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(3H)-trione
CID 4887792

Frequently Asked Questions

What is the IUPAC name of 1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4976789) is 1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for 1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2)C1=O.
What is the InChIKey of 1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is DVTBLUUUVRYJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-16-8-15(12(20)17(2)14(22)18(3)13(15)21)7-9-6-10(19(23)24)4-5-11(9)16/h4-6H,7-8H2,1-3H3.
What are the key properties of 1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 332.32 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1',3-trimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4976789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).